2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N,N-dimethylaniline

• ChemBase编号: 547599
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1c(N(C)C)cccc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccccc1N(C)C)nc[nH]2
• InChI: InChI=1S/C21H29N5O/c1-4-26-12-9-17-19(23-15-22-17)21(26)10-13-25(14-11-21)20(27)16-7-5-6-8-18(16)24(2)3/h5-8,15H,4,9-14H2,1-3H3,(H,22,23)
• InChIKey: RNYTXYRLZREGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N,N-dimethylaniline
• IUPAC传统名: 2-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N,N-dimethylaniline
• 别名: 2-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-N,N-dimethylaniline

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57352597
• LogD (pH = 7.4): 0.9139589
• Log P: 1.4097065
• 摩尔折射率: 109.9406 cm^3
• 极化性: 40.952377 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.79
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3